High Accuracy Molecular Structures

Sahoo, Nitai Prasad

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https://hdl.handle.net/2142/116680 Copy

Description

Title

High Accuracy Molecular Structures

Author(s)

Sahoo, Nitai Prasad

Contributor(s)

Stanton, John F.

Issue Date

2022-06-20

Keyword(s)

Structure determination

Abstract

Molecular structures determine spectroscopic parameters that allow molecular identification and reveal qualitative information about bonding and energetics. Over the years, a number of distinct operational definitions of molecular structure (bond lengths and bond angles) have emerged and some confusion often exists when theoreticians and experimentalists debate “a bond length”. Here I briefly review the practical value of accurate molecular structures and survey existing experimental and theoretical methods for determining them. I place particular emphasis on the Kraitchman $r_{s}$ substitution structure, the computationally obtained $r_e$ structure and the semi-experimental $r_e^{SE}$ structure. Ultimately, the most satisfactory method for determining very high-accuracy structures today is a mixed experimental-theoretical approach that uses data from microwave spectroscopy and quantum-chemical calculations. After discussing that, I talk in detail about a different approach to obtaining Kraitchman substitution structures that we have recently employed.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

eng

Handle URL

https://hdl.handle.net/2142/116680

DOI

https://doi.org/10.15278/isms.2022.MI08

Copyright and License Information

Copyright 2022 held by the authors

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